2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate

C18H17ClN4O3 — CID 1293728

IUPAC2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
SMILESCC(C)COC(=O)c1cc(-c2ccc(C=Nn3cnnc3)o2)ccc1Cl
InChIInChI=1S/C18H17ClN4O3/c1-12(2)9-25-18(24)15-7-13(3-5-16(15)19)17-6-4-14(26-17)8-22-23-10-20-21-11-23/h3-8,10-12H,9H2,1-2H3
InChIKeyOVHPBLYWNQJIJB-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.89
Rot. Bonds6

About 2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate

2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate (PubChem CID 1293728) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is 2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
PubChem CID1293728
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
SMILESCC(C)COC(=O)c1cc(-c2ccc(C=Nn3cnnc3)o2)ccc1Cl
InChIInChI=1S/C18H17ClN4O3/c1-12(2)9-25-18(24)15-7-13(3-5-16(15)19)17-6-4-14(26-17)8-22-23-10-20-21-11-23/h3-8,10-12H,9H2,1-2H3
InChIKeyOVHPBLYWNQJIJB-UHFFFAOYSA-N
XLogP3.89
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The IUPAC name of 2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate (CID 1293728) is 2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The canonical SMILES for 2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate is CC(C)COC(=O)c1cc(-c2ccc(C=Nn3cnnc3)o2)ccc1Cl.
What is the InChIKey of 2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The InChIKey is OVHPBLYWNQJIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-12(2)9-25-18(24)15-7-13(3-5-16(15)19)17-6-4-14(26-17)8-22-23-10-20-21-11-23/h3-8,10-12H,9H2,1-2H3.
What are the key properties of 2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate has a molecular weight of 372.81 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate is sourced from PubChem (CID 1293728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).